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All results from a given calculation for CH3NNCH3 ((E)-1,2-Dimethyldiazene)

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-188.738616
Energy at 298.15K-188.745996
HF Energy-188.092863
Nuclear repulsion energy119.070800
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3171 3041 0.00      
2 Ag 3057 2932 0.00      
3 Ag 1559 1495 0.00      
4 Ag 1461 1401 0.00      
5 Ag 1393 1336 0.00      
6 Ag 1208 1158 0.00      
7 Ag 933 895 0.00      
8 Ag 596 572 0.00      
9 Au 3166 3036 17.79      
10 Au 1467 1407 15.65      
11 Au 1131 1084 2.53      
12 Au 287 275 6.49      
13 Au 150 144 1.44      
14 Bg 3167 3037 0.00      
15 Bg 1467 1407 0.00      
16 Bg 1034 992 0.00      
17 Bg 206 198 0.00      
18 Bu 3170 3040 24.02      
19 Bu 3057 2931 42.00      
20 Bu 1472 1412 25.50      
21 Bu 1400 1343 2.24      
22 Bu 1128 1081 2.28      
23 Bu 1046 1003 5.71      
24 Bu 355 340 14.55      

Unscaled Zero Point Vibrational Energy (zpe) 18539.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 17779.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVDZ
ABC
1.35242 0.14709 0.13967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.381 0.504 0.000
N2 -0.381 -0.504 0.000
C3 -0.381 1.764 0.000
C4 0.381 -1.764 0.000
H5 -1.467 1.582 0.000
H6 1.467 -1.582 0.000
H7 -0.077 2.336 0.890
H8 -0.077 2.336 -0.890
H9 0.077 -2.336 0.890
H10 0.077 -2.336 -0.890

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26291.47172.26742.13912.35202.08782.08782.99182.9918
N21.26292.26741.47172.35202.13912.99182.99182.08782.0878
C31.47172.26743.60821.10153.82181.10081.10084.22024.2202
C42.26741.47173.60823.82181.10154.22024.22021.10081.1008
H52.13912.35201.10153.82184.31511.81461.81464.30464.3046
H62.35202.13913.82181.10154.31514.30464.30461.81461.8146
H72.08782.99181.10084.22021.81464.30461.77914.67545.0025
H82.08782.99181.10084.22021.81464.30461.77915.00254.6754
H92.99182.08784.22021.10084.30461.81464.67545.00251.7791
H102.99182.08784.22021.10084.30461.81465.00254.67541.7791

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 111.804 N1 C3 H5 111.657
N1 C3 H7 107.629 N1 C3 H8 107.629
N2 N1 C3 111.804 N2 C4 H6 111.657
N2 C4 H9 107.629 N2 C4 H10 107.629
H5 C3 H7 110.964 H5 C3 H8 110.964
H6 C4 H9 110.964 H6 C4 H10 110.964
H7 C3 H8 107.822 H9 C4 H10 107.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability